Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T76213 | Target Info | |||
| Target Name | Phenylalanine hydroxylase (PAH) | ||||
| Synonyms | Phenylalanine4hydroxylase; Phenylalanine-4-hydroxylase; Phe4monooxygenase; Phe-4-monooxygenase | ||||
| Target Type | Successful Target | ||||
| Gene Name | PAH | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-(2-Thienyl)-L-alanine | Ligand Info | |||
| Canonical SMILES | C1=CSC(=C1)CC(C(=O)O)N | ||||
| InChI | 1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1 | ||||
| InChIKey | WTOFYLAWDLQMBZ-LURJTMIESA-N | ||||
| PubChem Compound ID | 146719 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1MMK Crystal structure of ternary complex of the catalytic domain of human phenylalanine hydroxylase ((FeII)) complexed with tetrahydrobiopterin and thienylalanine | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
TVPWFPRTIQ
126 ELDRFANQIL136 SYGAELDADH146 PGFKDPVYRA156 RRKQFADIAY166 NYRHGQPIPR 176 VEYMEEEKKT186 WGTVFKTLKS196 LYKTHACYEY206 NHIFPLLEKY216 CGFHEDNIPQ 226 LEDVSQFLQT236 CTGFRLRPVA246 GLLSSRDFLG256 GLAFRVFHCT266 QYIRHGSKPM 276 YTPEPDICHE286 LLGHVPLFSD296 RSFAQFSQEI306 GLASLGAPDE316 YIEKLATIYW 326 FTVEFGLCKQ336 GDSIKAYGAG346 LLSSFGELQY356 CLSEKPKLLP366 LELEKTAIQN 376 YTVTEFQPLY386 YVAESFNDAK396 EKVRNFAATI406 PRPFSVRYDP416 YTQRIEVLD |
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| PDB ID: 1KW0 Catalytic Domain of Human Phenylalanine Hydroxylase (Fe(II)) in Complex with Tetrahydrobiopterin and Thienylalanine | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [2] |
| PDB Sequence |
VPWFPRTIQE
127 LDRFANQILS137 YGAELDADHP147 GFKDPVYRAR157 RKQFADIAYN167 YRHGQPIPRV 177 EYMEEEKKTW187 GTVFKTLKSL197 YKTHACYEYN207 HIFPLLEKYC217 GFHEDNIPQL 227 EDVSQFLQTC237 TGFRLRPVAG247 LLSSRDFLGG257 LAFRVFHCTQ267 YIRHGSKPMY 277 TPEPDICHEL287 LGHVPLFSDR297 SFAQFSQEIG307 LASLGAPDEY317 IEKLATIYWF 327 TVEFGLCKQG337 DSIKAYGAGL347 LSSFGELQYC357 LSEKPKLLPL367 ELEKTAIQNY 377 TVTEFQPLYY387 VAESFNDAKE397 KVRNFAATIP407 RPFSVRYDPY417 TQRIEVL |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 2.0A resolution crystal structures of the ternary complexes of human phenylalanine hydroxylase catalytic domain with tetrahydrobiopterin and 3-(2-thienyl)-L-alanine or L-norleucine: substrate specificity and molecular motions related to substrate binding. J Mol Biol. 2003 Oct 31;333(4):747-57. | ||||
| REF 2 | Crystal structure of the ternary complex of the catalytic domain of human phenylalanine hydroxylase with tetrahydrobiopterin and 3-(2-thienyl)-L-alanine, and its implications for the mechanism of catalysis and substrate activation. J Mol Biol. 2002 Jul 26;320(5):1095-108. | ||||
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